1-[4-[1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol

C29H40O3 — CID 69491795

IUPAC1-[4-[1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol
SMILESCCC(C=Cc1ccc(CO)c(CO)c1)(CC)c1ccc(C=CC(O)C(C)(C)C)c(C)c1
InChIInChI=1S/C29H40O3/c1-7-29(8-2,16-15-22-9-10-24(19-30)25(18-22)20-31)26-13-11-23(21(3)17-26)12-14-27(32)28(4,5)6/h9-18,27,30-32H,7-8,19-20H2,1-6H3
InChIKeyOSPHDIFNTGCMIW-UHFFFAOYSA-N
MW436.64 g/mol
LogP6.17
Rot. Bonds9

About 1-[4-[1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol

1-[4-[1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol (PubChem CID 69491795) has the molecular formula C29H40O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is 1-[4-[1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol.

Molecular Properties

Compound Name1-[4-[1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol
PubChem CID69491795
Molecular FormulaC29H40O3
Molecular Weight436.64 g/mol
Exact Mass436.30
IUPAC Name1-[4-[1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol
SMILESCCC(C=Cc1ccc(CO)c(CO)c1)(CC)c1ccc(C=CC(O)C(C)(C)C)c(C)c1
InChIInChI=1S/C29H40O3/c1-7-29(8-2,16-15-22-9-10-24(19-30)25(18-22)20-31)26-13-11-23(21(3)17-26)12-14-27(32)28(4,5)6/h9-18,27,30-32H,7-8,19-20H2,1-6H3
InChIKeyOSPHDIFNTGCMIW-UHFFFAOYSA-N
XLogP6.17
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-1-[4-[(E)-1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-ethylphenyl]-4-methylpent-1-en-3-ol
CID 69490308
1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol
CID 69491932
3-[4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-enyl)phenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 69334359
(E)-1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-ethylphenyl]-4,4-dimethylpent-1-en-3-ol
CID 69490356
(5S)-5-hydroxy-6-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid
CID 57483424
(E)-1-[4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol;(2S)-3-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 160763849
(E)-1-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-methylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-ol
CID 10344902
(E,3R)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol
CID 38988294
4-[3-[4-(3-hydroxy-3-methylbut-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol
CID 69334425
1-[(E)-3,3-dimethylpent-1-enyl]-4-[1-(3,4-dimethylphenyl)-1-ethylpropyl]-2-methylbenzene
CID 143107132
3-[4-(hydroxymethyl)-3-methylphenyl]prop-2-en-1-ol
CID 169453245
[4-tert-butyl-2-[[3-ethenyl-2-[(Z)-2-(methylamino)ethenyl]-4-[(Z)-prop-1-enyl]phenyl]methyl]phenyl]methanol
CID 144659945

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol?
The IUPAC name of 1-[4-[1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol (CID 69491795) is 1-[4-[1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol.
What is the SMILES notation for 1-[4-[1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol?
The canonical SMILES for 1-[4-[1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol is CCC(C=Cc1ccc(CO)c(CO)c1)(CC)c1ccc(C=CC(O)C(C)(C)C)c(C)c1.
What is the InChIKey of 1-[4-[1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol?
The InChIKey is OSPHDIFNTGCMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O3/c1-7-29(8-2,16-15-22-9-10-24(19-30)25(18-22)20-31)26-13-11-23(21(3)17-26)12-14-27(32)28(4,5)6/h9-18,27,30-32H,7-8,19-20H2,1-6H3.
What are the key properties of 1-[4-[1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol?
1-[4-[1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol has a molecular weight of 436.64 g/mol, XLogP of 6.17, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol is sourced from PubChem (CID 69491795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).